(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol

C15H27NO3 — CID 71236086

IUPAC(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol
SMILESCO[C@H]1/C=C/CCNCCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C15H27NO3/c1-12-10-13(2)15(17)14(18-3)6-4-5-7-16-8-9-19-11-12/h4,6,10,13-17H,5,7-9,11H2,1-3H3/b6-4+,12-10-/t13-,14+,15+/m1/s1
InChIKeyBHHNBCJLSNHJQI-XNOWFPNMSA-N
MW269.38 g/mol
LogP1.51
Rot. Bonds1

About (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol

(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol (PubChem CID 71236086) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol.

Molecular Properties

Compound Name(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol
PubChem CID71236086
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol
SMILESCO[C@H]1/C=C/CCNCCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C15H27NO3/c1-12-10-13(2)15(17)14(18-3)6-4-5-7-16-8-9-19-11-12/h4,6,10,13-17H,5,7-9,11H2,1-3H3/b6-4+,12-10-/t13-,14+,15+/m1/s1
InChIKeyBHHNBCJLSNHJQI-XNOWFPNMSA-N
XLogP1.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol?
The IUPAC name of (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol (CID 71236086) is (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol.
What is the SMILES notation for (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol?
The canonical SMILES for (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol is CO[C@H]1/C=C/CCNCCOC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol?
The InChIKey is BHHNBCJLSNHJQI-XNOWFPNMSA-N. The full InChI is InChI=1S/C15H27NO3/c1-12-10-13(2)15(17)14(18-3)6-4-5-7-16-8-9-19-11-12/h4,6,10,13-17H,5,7-9,11H2,1-3H3/b6-4+,12-10-/t13-,14+,15+/m1/s1.
What are the key properties of (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol?
(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol has a molecular weight of 269.38 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-1-oxa-4-azacyclotetradeca-7,12-dien-10-ol is sourced from PubChem (CID 71236086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).